Methods of structural analysis and computer program JANA2000
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Václav Petříček
Abstract
State of the art is presented in the field of structure analysis of aperiodic crystals. Based on the superspace theory that recovers translation periodicity of aperiodic crystals in a (3 + d)-dimensional space, generalized crystallographic methods have been developed that work analogous to standard tools in the classical crystallography. After introducing the basic types of modulations their combination and possible discontinuity is discussed as well as the basic concepts of composite structures. The ways of solution of modulated structures are described with special emphasis to the heavy atom method as an instructive example. The potential of the refinement methods is perspicuous in the example of hexagonal perovskite structure with discontinuous modulation functions and modulated anharmonic ADP. Finally we describe the basic features of the computing system Jana2000 that is the most used program in the field.
© 2004 Oldenbourg Wissenschaftsverlag GmbH
Artikel in diesem Heft
- Self-reciprocal redundant vector stars
- Editorial: Incommensurate Crystallography of Modulated and Composite Crystals
- An elementary introduction to superspace crystallography
- Methods of structural analysis and computer program JANA2000
- Flexible phases, modulated structures and the transmission electron microscope
- X-ray diffuse scattering as precursor of incommensurate Peierls transitions in one-dimensional organic charge transfer conductors
- Incommensurate modulations made visible by the Maximum Entropy Method in superspace
- The study of incommensurate structures as a probe to reveal atomic interactions in crystals
- High temperature structures of LiKSO4 crystals: normal and incommensurate phases
- Incommensurate crystal structures in the elements at high pressure
- Structural phase transitions in iodine under high pressure
- Incommensurate crystal structure of LiCd4(VO4)3
- An electron and X-ray diffraction study of the compositely modulated barium nickel hollandite Bax(NixTi8—x)O16, 1.16 < x < 1.32, solid solution
- Book Reviews
- Books Received
Artikel in diesem Heft
- Self-reciprocal redundant vector stars
- Editorial: Incommensurate Crystallography of Modulated and Composite Crystals
- An elementary introduction to superspace crystallography
- Methods of structural analysis and computer program JANA2000
- Flexible phases, modulated structures and the transmission electron microscope
- X-ray diffuse scattering as precursor of incommensurate Peierls transitions in one-dimensional organic charge transfer conductors
- Incommensurate modulations made visible by the Maximum Entropy Method in superspace
- The study of incommensurate structures as a probe to reveal atomic interactions in crystals
- High temperature structures of LiKSO4 crystals: normal and incommensurate phases
- Incommensurate crystal structures in the elements at high pressure
- Structural phase transitions in iodine under high pressure
- Incommensurate crystal structure of LiCd4(VO4)3
- An electron and X-ray diffraction study of the compositely modulated barium nickel hollandite Bax(NixTi8—x)O16, 1.16 < x < 1.32, solid solution
- Book Reviews
- Books Received
